
 CHEMBL257738

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.7633    2.7600   -0.7077 C   0  0  0  0  0
    2.2110    2.8071   -0.5790 N   0  0  0  0  0
    2.7786    1.4649   -0.4655 C   0  0  0  0  0
    4.2765    1.5394   -0.2607 C   0  0  0  0  0
    4.8572    1.7579    0.9987 C   0  0  0  0  0
    6.2290    2.0129    1.1206 C   0  0  0  0  0
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    6.5118    1.6609   -1.2514 C   0  0  0  0  0
    5.1232    1.4815   -1.3796 C   0  0  0  0  0
    7.3380    1.6012   -2.4843 C   0  0  0  0  0
    6.8998    2.1959   -3.4686 O   0  0  0  0  0
    8.5314    0.8619   -2.5134 N   0  0  0  0  0
    9.1658    0.7140   -3.8159 C   0  0  0  0  0
    8.6665   -0.5152   -4.5679 C   0  0  0  0  0
    9.0792   -1.8373   -3.9100 C   0  0  0  0  0
    8.2740   -2.3210   -2.7902 N   0  0  0  0  0
    8.0953   -1.4400   -1.6293 C   0  0  0  0  0
    8.9219   -0.1507   -1.5264 C   0  0  0  0  0
    7.0841   -3.1550   -3.0491 C   0  0  0  0  0
    6.2662   -3.0612   -4.3062 C   0  0  0  0  0
    7.0915   -4.2874   -4.0360 C   0  0  0  0  0
    4.1065    1.8257    2.1489 O   0  0  0  0  0
    3.6105    0.6429    2.6589 C   0  0  0  0  0
    2.4955    0.7705    3.4914 C   0  0  0  0  0
    1.8861   -0.3650    4.0338 C   0  0  0  0  0
    2.4033   -1.6349    3.7533 C   0  0  0  0  0
    3.5339   -1.7598    2.9408 C   0  0  0  0  0
    4.1414   -0.6231    2.3992 C   0  0  0  0  0
    1.6944   -3.0832    4.3725 Cl  0  0  0  0  0
    0.4948   -0.1314    5.0306 Cl  0  0  0  0  0
    0.3732    3.7777   -0.8076 H   0  0  0  0  0
    0.2961    2.3066    0.1733 H   0  0  0  0  0
    0.4614    2.2029   -1.6005 H   0  0  0  0  0
    2.4596    3.3413    0.2528 H   0  0  0  0  0
    2.5705    0.8926   -1.3802 H   0  0  0  0  0
    2.3087    0.9070    0.3496 H   0  0  0  0  0
    6.6507    2.2518    2.0962 H   0  0  0  0  0
    8.1049    2.2330    0.0941 H   0  0  0  0  0
    4.7013    1.3286   -2.3723 H   0  0  0  0  0
   10.2521    0.6709   -3.6696 H   0  0  0  0  0
    8.9751    1.6060   -4.4256 H   0  0  0  0  0
    7.5801   -0.4651   -4.6996 H   0  0  0  0  0
    9.1035   -0.4913   -5.5743 H   0  0  0  0  0
    9.1194   -2.6035   -4.6934 H   0  0  0  0  0
   10.1227   -1.7615   -3.5758 H   0  0  0  0  0
    7.0357   -1.1658   -1.5413 H   0  0  0  0  0
    8.3248   -2.0446   -0.7396 H   0  0  0  0  0
    8.8053    0.2541   -0.5196 H   0  0  0  0  0
    9.9938   -0.3565   -1.6310 H   0  0  0  0  0
    6.5240   -3.3853   -2.1411 H   0  0  0  0  0
    6.5771   -2.4249   -5.1209 H   0  0  0  0  0
    5.1890   -3.1361   -4.2042 H   0  0  0  0  0
    6.5680   -5.1980   -3.7605 H   0  0  0  0  0
    7.9685   -4.4642   -4.6444 H   0  0  0  0  0
    2.0938    1.7593    3.7004 H   0  0  0  0  0
    3.9459   -2.7421    2.7215 H   0  0  0  0  0
    5.0214   -0.7511    1.7739 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 39  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL257738

>  <PubChem CID>
24855884

>  <Formula>
C23H27Cl2N3O2

>  <Molecular Weight>
448.388000

>  <IUPAC Name>
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(3,4-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CNCC1=C(C=CC(=C1)C(=O)N2CCCN(CC2)C3CC3)OC4=CC(=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CNCC1=C(C=CC(=C1)C(=O)N2CCCN(CC2)C3CC3)OC4=CC(=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H27Cl2N3O2/c1-26-15-17-13-16(3-8-22(17)30-19-6-7-20(24)21(25)14-19)23(29)28-10-2-9-27(11-12-28)18-4-5-18/h3,6-8,13-14,18,26H,2,4-5,9-12,15H2,1H3

>  <InChI Key>
ANDYBNKRXGVQGP-UHFFFAOYSA-N

